4-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}-1-propylpyrrolidin-2-one

• ChemBase编号: 489865
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: n1c(c(cnc1NC1CC(=O)N(C1)CCC)C)N(C)C
• Canonical SMILES: CCCN1CC(CC1=O)Nc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C14H23N5O/c1-5-6-19-9-11(7-12(19)20)16-14-15-8-10(2)13(17-14)18(3)4/h8,11H,5-7,9H2,1-4H3,(H,15,16,17)
• InChIKey: RAOSBOMVDYUNGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}-1-propylpyrrolidin-2-one
• IUPAC传统名: 4-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}-1-propylpyrrolidin-2-one
• 别名: 4-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}-1-propylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.068662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38690594
• LogD (pH = 7.4): 1.4244083
• Log P: 1.5402005
• 摩尔折射率: 82.0188 cm^3
• 极化性: 29.64522 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.81
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5